2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-5-(1H-imidazol-1-ylmethyl)pyridine

• ChemBase ID: 409720
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H23FN4O/c22-19-4-6-20(7-5-19)27-15-18-2-1-10-26(14-18)21-8-3-17(12-24-21)13-25-11-9-23-16-25/h3-9,11-12,16,18H,1-2,10,13-15H2
• InChIKey: YNIDZPJGKNIRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-5-(1H-imidazol-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-5-(imidazol-1-ylmethyl)pyridine
• Synonyms: 2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-5-(1H-imidazol-1-ylmethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1638935
• LogD (pH = 7.4): 3.475649
• Log P: 3.5848246
• Molar Refractivity: 104.0271 cm^3
• Polarizability: 38.98514 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.34
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6